Summary

IMPPAT Phytochemical identifier: IMPHY008904

Phytochemical name: Erysopine

Synonymous chemical names:
erysopine

External chemical identifiers:
CID:12308892

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Chemical structure information

SMILES:
COC1C=CC2=CCN3C2(C1)c1cc(O)c(cc1CC3)O

InChI:
InChI=1S/C17H19NO3/c1-21-13-3-2-12-5-7-18-6-4-11-8-15(19)16(20)9-14(11)17(12,18)10-13/h2-3,5,8-9,13,19-20H,4,6-7,10H2,1H3

InChIKey:
GNBQGLMYBIWCOO-UHFFFAOYSA-N

DeepSMILES:
COCC=CC=CCNC5C9)cccO)ccc6CC%10))))O

Functional groups:
CC=CC(C)=CC, CN(C)C, COC, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2=CCN3CCc4ccccc4C23CC1

Scaffold Graph/Node level:
C1CCC2C(C1)CCN1CCC3CCCCC321

Scaffold Graph level:
C1CCC2C(C1)CCC1CCC3CCCCC312

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Erythrina alkaloids

ClassyFire Subclass: Erythrinanes

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Lysine alkaloids

NP Classifier Class: Indolizidine alkaloids

NP-Likeness score: 3.01

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Chemical structure download